[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate

C23H27FN4O5 — CID 68524613

IUPAC[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)cc(OCC)c1F
InChIInChI=1S/C23H27FN4O5/c1-3-31-20-11-15(12-21(22(20)24)32-4-2)14-27-9-7-16(8-10-27)28-19-6-5-17(33-23(29)30)13-18(19)25-26-28/h5-6,11-13,16H,3-4,7-10,14H2,1-2H3,(H,29,30)
InChIKeyPCBFGYVEVDRBAM-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.26
Rot. Bonds8

About [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate

[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate (PubChem CID 68524613) has the molecular formula C23H27FN4O5 and a molecular weight of 458.49 g/mol. Its IUPAC name is [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
PubChem CID68524613
Molecular FormulaC23H27FN4O5
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate
SMILESCCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)cc(OCC)c1F
InChIInChI=1S/C23H27FN4O5/c1-3-31-20-11-15(12-21(22(20)24)32-4-2)14-27-9-7-16(8-10-27)28-19-6-5-17(33-23(29)30)13-18(19)25-26-28/h5-6,11-13,16H,3-4,7-10,14H2,1-2H3,(H,29,30)
InChIKeyPCBFGYVEVDRBAM-UHFFFAOYSA-N
XLogP4.26
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The IUPAC name of [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate (CID 68524613) is [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate is CCOc1cc(CN2CCC(n3nnc4cc(OC(=O)O)ccc43)CC2)cc(OCC)c1F.
What is the InChIKey of [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
The InChIKey is PCBFGYVEVDRBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O5/c1-3-31-20-11-15(12-21(22(20)24)32-4-2)14-27-9-7-16(8-10-27)28-19-6-5-17(33-23(29)30)13-18(19)25-26-28/h5-6,11-13,16H,3-4,7-10,14H2,1-2H3,(H,29,30).
What are the key properties of [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate?
[1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate has a molecular weight of 458.49 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]benzotriazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68524613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).